D-Index & Metrics Best Publications

D-Index & Metrics

Discipline name D-index D-index (Discipline H-index) only includes papers and citation values for an examined discipline in contrast to General H-index which accounts for publications across all disciplines. Citations Publications World Ranking National Ranking
Chemistry D-index 116 Citations 51,971 475 World Ranking 202 National Ranking 21

Research.com Recognitions

Awards & Achievements

2018 - Member of Academia Europaea

2013 - German National Academy of Sciences Leopoldina - Deutsche Akademie der Naturforscher Leopoldina – Nationale Akademie der Wissenschaften Chemistry

Overview

What is he best known for?

The fields of study he is best known for:

  • Quantum mechanics
  • Organic chemistry
  • Catalysis

Frank Neese mainly investigates Density functional theory, Quantum mechanics, Crystallography, Computational chemistry and Electronic structure. His Density functional theory research includes elements of Spin states, Atomic physics, Ab initio and Configuration interaction. In the field of Quantum mechanics, his study on Basis function, Atomic orbital and Diatomic molecule overlaps with subjects such as Basis.

The study incorporates disciplines such as Magnetic circular dichroism, Ligand, Electron paramagnetic resonance, Molecule and Stereochemistry in addition to Crystallography. His research integrates issues of Molecular physics, Computational physics, Diradical and Thermodynamics in his study of Computational chemistry. His Electronic structure study frequently links to related topics such as Ground state.

His most cited work include:

  • The ORCA program system (5065 citations)
  • Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes (1181 citations)
  • Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange (1050 citations)

What are the main themes of his work throughout his whole career to date?

Frank Neese focuses on Crystallography, Density functional theory, Electron paramagnetic resonance, Electronic structure and Computational chemistry. His studies deal with areas such as Ligand, Photochemistry, Molecule, Stereochemistry and Ground state as well as Crystallography. His Density functional theory research is multidisciplinary, incorporating elements of Molecular physics, Ab initio, Coupled cluster and Spin states, Atomic physics.

The study incorporates disciplines such as Statistical physics, Basis set and Atomic orbital in addition to Coupled cluster. The various areas that Frank Neese examines in his Electron paramagnetic resonance study include Inorganic chemistry, Hyperfine structure and Physical chemistry. His work carried out in the field of Electronic structure brings together such families of science as Spectroscopy, Mössbauer spectroscopy, Analytical chemistry and Magnetic circular dichroism.

He most often published in these fields:

  • Crystallography (30.64%)
  • Density functional theory (27.80%)
  • Electron paramagnetic resonance (20.78%)

What were the highlights of his more recent work (between 2017-2021)?

  • Coupled cluster (13.00%)
  • Density functional theory (27.80%)
  • Molecular physics (10.16%)

In recent papers he was focusing on the following fields of study:

His main research concerns Coupled cluster, Density functional theory, Molecular physics, Electronic structure and Crystallography. His Coupled cluster research incorporates elements of Open shell, Basis function, Excited state, Statistical physics and Basis set. His biological study spans a wide range of topics, including Chemical physics, Field, Electron and Wave function.

His study on Molecular physics also encompasses disciplines like

  • Atomic orbital, which have a strong connection to Perturbation theory,
  • Molecule, which have a strong connection to Magnet. His biological study deals with issues like Ab initio, which deal with fields such as Ligand field theory and Valence. The Crystallography study combines topics in areas such as Spectroscopy, Ligand and London dispersion force.

Between 2017 and 2021, his most popular works were:

  • Software update: the ORCA program system, version 4.0 (885 citations)
  • Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)] (110 citations)
  • A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state (93 citations)

In his most recent research, the most cited papers focused on:

  • Quantum mechanics
  • Organic chemistry
  • Catalysis

His primary areas of investigation include Coupled cluster, Density functional theory, Statistical physics, Atomic orbital and Catalysis. His studies deal with areas such as Perturbation theory, Interaction energy, Basis function, Excited state and Molecular physics as well as Coupled cluster. His work deals with themes such as Ab initio and Electronic structure, which intersect with Density functional theory.

Frank Neese interconnects Electron paramagnetic resonance and Non heme in the investigation of issues within Electronic structure. His Atomic orbital research includes elements of Base, Electronic correlation, Perturbation theory and User Friendly. His research in Catalysis intersects with topics in Combinatorial chemistry and Reactivity.

This overview was generated by a machine learning system which analysed the scientist’s body of work. If you have any feedback, you can contact us here.

Best Publications

The ORCA program system

Frank Neese.
Wiley Interdisciplinary Reviews: Computational Molecular Science (2012)

7000 Citations

Software update: the ORCA program system, version 4.0

Frank Neese.
Wiley Interdisciplinary Reviews: Computational Molecular Science (2018)

1777 Citations

Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes

Edward I. Solomon;Thomas C. Brunold;Mindy I. Davis;Jyllian N. Kemsley.
Chemical Reviews (2000)

1710 Citations

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

Frank Neese;Frank Neese;Frank Wennmohs;Andreas Hansen;Ute Becker.
Chemical Physics (2009)

1534 Citations

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Frank Neese.
Coordination Chemistry Reviews (2009)

981 Citations

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.

Dimitrios A. Pantazis;Xian-Yang Chen;Clark R. Landis;Frank Neese.
Journal of Chemical Theory and Computation (2008)

933 Citations

An efficient and near linear scaling pair natural orbital based local coupled cluster method

Christoph Riplinger;Frank Neese.
Journal of Chemical Physics (2013)

868 Citations

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

Christoph Riplinger;Barbara Sandhoefer;Andreas Hansen;Frank Neese.
Journal of Chemical Physics (2013)

842 Citations

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

Kyle M. Lancaster;Michael Roemelt;Patrick Ettenhuber;Yilin Hu.
Science (2011)

719 Citations

Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).

Sebastian Sinnecker;Arivazhagan Rajendran;Andreas Klamt;Michael Diedenhofen.
Journal of Physical Chemistry A (2006)

692 Citations

If you think any of the details on this page are incorrect, let us know.

Contact us

Best Scientists Citing Frank Neese

Edward I. Solomon

Edward I. Solomon

Stanford University

Publications: 121

Stefan Grimme

Stefan Grimme

University of Bonn

Publications: 118

Lawrence Que

Lawrence Que

University of Minnesota

Publications: 97

Wolfgang Lubitz

Wolfgang Lubitz

Max Planck Society

Publications: 87

Biprajit Sarkar

Biprajit Sarkar

University of Stuttgart

Publications: 85

Wonwoo Nam

Wonwoo Nam

Ewha Womans University

Publications: 85

Shunichi Fukuzumi

Shunichi Fukuzumi

Ewha Womans University

Publications: 84

Gopalan Rajaraman

Gopalan Rajaraman

Indian Institute of Technology Bombay

Publications: 79

Serena DeBeer

Serena DeBeer

Max Planck Society

Publications: 76

Sason Shaik

Sason Shaik

Hebrew University of Jerusalem

Publications: 67

Thomas Weyhermüller

Thomas Weyhermüller

Max Planck Society

Publications: 67

Markus Reiher

Markus Reiher

ETH Zurich

Publications: 65

Vincenzo Barone

Vincenzo Barone

Scuola Normale Superiore di Pisa

Publications: 64

Sam P. de Visser

Sam P. de Visser

University of Manchester

Publications: 64

Paul J. Chirik

Paul J. Chirik

Princeton University

Publications: 61

Henry F. Schaefer

Henry F. Schaefer

University of Georgia

Publications: 60

Something went wrong. Please try again later.